N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide

C13H14N6O3S — CID 21141549

IUPACN-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide
SMILESCOc1ccc(-c2nc(Sc3c([NH+]([O-])O)ncn3C)n[nH]2)cc1
InChIInChI=1S/C13H14N6O3S/c1-18-7-14-11(19(20)21)12(18)23-13-15-10(16-17-13)8-3-5-9(22-2)6-4-8/h3-7,19-20H,1-2H3,(H,15,16,17)
InChIKeyPAVYDMMDJQPDIL-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.77
Rot. Bonds5

About N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide

N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide (PubChem CID 21141549) has the molecular formula C13H14N6O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide.

Molecular Properties

Compound NameN-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide
PubChem CID21141549
Molecular FormulaC13H14N6O3S
Molecular Weight334.36 g/mol
Exact Mass334.08
IUPAC NameN-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide
SMILESCOc1ccc(-c2nc(Sc3c([NH+]([O-])O)ncn3C)n[nH]2)cc1
InChIInChI=1S/C13H14N6O3S/c1-18-7-14-11(19(20)21)12(18)23-13-15-10(16-17-13)8-3-5-9(22-2)6-4-8/h3-7,19-20H,1-2H3,(H,15,16,17)
InChIKeyPAVYDMMDJQPDIL-UHFFFAOYSA-N
XLogP0.77
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide?
The IUPAC name of N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide (CID 21141549) is N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide.
What is the SMILES notation for N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide?
The canonical SMILES for N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide is COc1ccc(-c2nc(Sc3c([NH+]([O-])O)ncn3C)n[nH]2)cc1.
What is the InChIKey of N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide?
The InChIKey is PAVYDMMDJQPDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S/c1-18-7-14-11(19(20)21)12(18)23-13-15-10(16-17-13)8-3-5-9(22-2)6-4-8/h3-7,19-20H,1-2H3,(H,15,16,17).
What are the key properties of N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide?
N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide has a molecular weight of 334.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide is sourced from PubChem (CID 21141549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).